MMsINC Database Search


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MMsINC code: MMs03038478

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(C3CCCC3)c2C=O)cc1

InChI:

InChI=1/C16H20N2O3S/c1-18(2)22(20,21)12-7-8-15-13(9-12)14(10-19)16(17-15)11-5-3-4-6-11/h7-11,17H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7416 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.23978	SlogP: 2.8883	Reactive groups: 1

Topological Properties
Globularity: 0.0693306	Sterimol/B1: 2.84757	Sterimol/B2: 3.35158	Sterimol/B3: 4.523
Sterimol/B4: 6.13055	Sterimol/L: 15.7911

Surface and Volume Properties
Accessible surface: 548.103	Positive charged surface: 374.073	Negative charged surface: 168.539	Volume: 298.875
Hydrophobic surface: 424.066	Hydrophilic surface: 124.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.